vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 06:43:25 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 11 2.77 10 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 2 2.77 3 2.77 8 2.77 23 2.79 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 20 2.80 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.80 7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.80 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 16 2.77 15 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80 31 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 24 2.77 44 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 26 2.77 18 2.77 25 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77 35 2.78 5 2.80 16 2.80 10 2.80 21 0.495 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.77 31 2.77 27 2.77 39 2.77 35 2.77 24 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.80 23 0.245 0.996 0.080- 39 2.77 45 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 46 2.76 20 2.77 44 2.77 22 2.77 23 2.77 18 2.77 29 2.78 32 2.78 8 2.80 5 2.80 6 2.80 25 0.494 0.496 0.080- 43 2.75 41 2.77 26 2.77 18 2.77 27 2.77 31 2.77 29 2.77 19 2.77 42 2.77 14 2.80 7 2.80 3 2.80 26 0.245 0.746 0.080- 45 2.76 43 2.76 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77 33 2.77 14 2.79 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77 30 2.78 12 2.80 9 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 25 2.77 48 2.77 31 2.77 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 30 2.77 25 2.77 21 2.77 29 2.77 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.329 0.158- 31 2.76 49 2.76 22 2.77 37 2.77 43 2.77 27 2.77 35 2.77 39 2.77 42 2.78 34 2.78 51 2.78 50 2.81 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.78 36 2.78 40 2.78 53 2.78 43 2.78 55 2.79 51 2.80 35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 34 2.77 46 2.77 39 2.77 36 2.77 33 2.77 44 2.77 20 2.78 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.76 44 2.77 17 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 42 2.77 48 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 37 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.80 57 2.80 61 2.80 40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.80 54 2.81 41 0.578 0.578 0.158- 36 2.76 43 2.76 25 2.77 42 2.77 44 2.77 18 2.77 62 2.77 38 2.78 19 2.78 45 2.78 64 2.79 60 2.82 42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 49 2.77 41 2.77 31 2.77 43 2.77 25 2.77 33 2.78 60 2.81 52 2.82 43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.76 53 2.77 33 2.77 42 2.77 45 2.77 47 2.78 34 2.78 49 2.79 62 2.80 44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 24 2.77 48 2.77 36 2.77 46 2.77 18 2.77 35 2.77 58 2.79 59 2.80 60 2.80 45 0.328 0.829 0.157- 26 2.76 19 2.76 39 2.77 23 2.77 46 2.77 47 2.77 38 2.77 43 2.77 62 2.78 41 2.78 61 2.80 63 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77 39 2.77 57 2.80 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.76 32 2.76 26 2.77 46 2.77 45 2.77 28 2.77 40 2.77 34 2.77 48 2.77 43 2.78 63 2.80 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77 47 2.77 59 2.79 54 2.80 52 2.81 49 0.413 0.410 0.236- 52 2.76 33 2.76 42 2.77 50 2.77 60 2.78 43 2.79 51 2.80 53 2.80 62 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80 33 2.81 51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 49 2.80 34 2.80 53 2.80 52 0.662 0.161 0.238- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.663 0.235- 68 2.71 47 2.76 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 49 2.80 51 2.80 55 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.78 37 2.80 38 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.75 64 2.77 51 2.77 59 2.77 55 2.78 57 2.78 44 2.79 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 63 2.77 57 2.77 48 2.79 46 2.80 44 2.80 60 0.663 0.411 0.237- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.78 62 2.79 44 2.80 42 2.81 41 2.82 61 0.412 0.911 0.237- 62 2.74 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80 39 2.80 62 0.412 0.664 0.236- 66 2.25 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.78 60 2.79 43 2.80 49 2.81 63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 61 2.77 59 2.77 54 2.78 47 2.80 45 2.80 46 2.80 64 0.661 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.79 36 2.81 38 2.81 65 0.545 0.393 0.330- 69 1.18 71 1.34 66 1.86 73 1.89 66 0.453 0.574 0.308- 69 1.00 65 1.86 62 2.25 67 0.253 0.495 0.326- 70 0.98 68 1.56 68 0.111 0.635 0.325- 70 0.98 67 1.56 53 2.71 69 0.443 0.496 0.320- 66 1.00 65 1.18 70 0.156 0.537 0.316- 68 0.98 67 0.98 71 0.588 0.353 0.374- 65 1.34 72 0.340 0.472 0.399- 73 0.458 0.489 0.385- 65 1.89 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660905400 0.663070140 0.000926280 0.411068970 0.912988600 0.000721610 0.411124420 0.663105580 0.001034110 0.161040070 0.913044890 0.000963820 0.911124310 0.412913460 0.001040390 0.911218690 0.162901780 0.001102940 0.661060670 0.413063230 0.000947880 0.161021820 0.163117280 0.000913460 0.911092390 0.913028830 0.001160880 0.910887460 0.663055780 0.000954310 0.660963350 0.913004380 0.000939970 0.161125820 0.663022200 0.001020900 0.661101170 0.162913830 0.001015770 0.411163800 0.412952540 0.001069210 0.411028720 0.162911660 0.001018560 0.161088550 0.412897990 0.000988500 0.744456830 0.746022410 0.079910140 0.744459030 0.495959340 0.079989860 0.494513430 0.746165840 0.079998650 0.994691320 0.495965090 0.079938760 0.494526010 0.996039510 0.079947880 0.244751530 0.246282410 0.080118920 0.244642910 0.996199160 0.079765800 0.994978940 0.246255390 0.080165020 0.494495860 0.496060640 0.080073620 0.244662410 0.745868470 0.080027440 0.244624990 0.495920570 0.079931410 0.994689880 0.745775510 0.079953790 0.744598840 0.246091150 0.080050000 0.744376150 0.996193640 0.080082840 0.494375020 0.246120670 0.080092950 0.994869440 0.995602120 0.080233240 0.328531180 0.328857020 0.157822190 0.077881480 0.578878060 0.157203770 0.078325170 0.328753510 0.157933280 0.827675370 0.578510600 0.157445330 0.578310080 0.079263750 0.157897510 0.578147110 0.828826140 0.157642080 0.328264350 0.078721580 0.157628820 0.827768140 0.829572850 0.157473680 0.578496930 0.578124640 0.157868460 0.579116200 0.328309210 0.157839830 0.328907340 0.578554360 0.157467470 0.828096620 0.328659270 0.157809180 0.327914560 0.829336630 0.157469130 0.077910420 0.079008320 0.157640340 0.078181030 0.828957960 0.157833950 0.827839140 0.079204390 0.157929640 0.413270590 0.409673190 0.235680810 0.412181390 0.160409010 0.236810610 0.160422630 0.411041260 0.235877750 0.662235640 0.161263560 0.237726150 0.161836810 0.662793410 0.235159190 0.910849670 0.912334310 0.236961170 0.909058060 0.662902110 0.235554100 0.661209720 0.912044380 0.236749640 0.161842100 0.160688260 0.236769720 0.910717190 0.411456460 0.236829570 0.911714540 0.161419370 0.236851970 0.663125400 0.410574550 0.237425670 0.411897720 0.911491370 0.236776770 0.412420280 0.663930740 0.235970950 0.161993840 0.912193120 0.236864740 0.661487220 0.661170450 0.236886920 0.545159250 0.393261850 0.330387710 0.453273650 0.574178970 0.307596560 0.253338210 0.495497590 0.326131760 0.111003860 0.635309850 0.324509780 0.442723110 0.495666520 0.319861420 0.156499520 0.536995330 0.315524110 0.588174880 0.353421260 0.373854970 0.339642380 0.471634730 0.398595080 0.457993220 0.488915390 0.385420720 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66090540 0.66307014 0.00092628 0.41106897 0.91298860 0.00072161 0.41112442 0.66310558 0.00103411 0.16104007 0.91304489 0.00096382 0.91112431 0.41291346 0.00104039 0.91121869 0.16290178 0.00110294 0.66106067 0.41306323 0.00094788 0.16102182 0.16311728 0.00091346 0.91109239 0.91302883 0.00116088 0.91088746 0.66305578 0.00095431 0.66096335 0.91300438 0.00093997 0.16112582 0.66302220 0.00102090 0.66110117 0.16291383 0.00101577 0.41116380 0.41295254 0.00106921 0.41102872 0.16291166 0.00101856 0.16108855 0.41289799 0.00098850 0.74445683 0.74602241 0.07991014 0.74445903 0.49595934 0.07998986 0.49451343 0.74616584 0.07999865 0.99469132 0.49596509 0.07993876 0.49452601 0.99603951 0.07994788 0.24475153 0.24628241 0.08011892 0.24464291 0.99619916 0.07976580 0.99497894 0.24625539 0.08016502 0.49449586 0.49606064 0.08007362 0.24466241 0.74586847 0.08002744 0.24462499 0.49592057 0.07993141 0.99468988 0.74577551 0.07995379 0.74459884 0.24609115 0.08005000 0.74437615 0.99619364 0.08008284 0.49437502 0.24612067 0.08009295 0.99486944 0.99560212 0.08023324 0.32853118 0.32885702 0.15782219 0.07788148 0.57887806 0.15720377 0.07832517 0.32875351 0.15793328 0.82767537 0.57851060 0.15744533 0.57831008 0.07926375 0.15789751 0.57814711 0.82882614 0.15764208 0.32826435 0.07872158 0.15762882 0.82776814 0.82957285 0.15747368 0.57849693 0.57812464 0.15786846 0.57911620 0.32830921 0.15783983 0.32890734 0.57855436 0.15746747 0.82809662 0.32865927 0.15780918 0.32791456 0.82933663 0.15746913 0.07791042 0.07900832 0.15764034 0.07818103 0.82895796 0.15783395 0.82783914 0.07920439 0.15792964 0.41327059 0.40967319 0.23568081 0.41218139 0.16040901 0.23681061 0.16042263 0.41104126 0.23587775 0.66223564 0.16126356 0.23772615 0.16183681 0.66279341 0.23515919 0.91084967 0.91233431 0.23696117 0.90905806 0.66290211 0.23555410 0.66120972 0.91204438 0.23674964 0.16184210 0.16068826 0.23676972 0.91071719 0.41145646 0.23682957 0.91171454 0.16141937 0.23685197 0.66312540 0.41057455 0.23742567 0.41189772 0.91149137 0.23677677 0.41242028 0.66393074 0.23597095 0.16199384 0.91219312 0.23686474 0.66148722 0.66117045 0.23688692 0.54515925 0.39326185 0.33038771 0.45327365 0.57417897 0.30759656 0.25333821 0.49549759 0.32613176 0.11100386 0.63530985 0.32450978 0.44272311 0.49566652 0.31986142 0.15649952 0.53699533 0.31552411 0.58817488 0.35342126 0.37385497 0.33964238 0.47163473 0.39859508 0.45799322 0.48891539 0.38542072 position of ions in cartesian coordinates (Angst): 11.00308714 6.36649211 0.02691067 9.61858615 8.76609331 0.02096451 8.23398708 6.36683239 0.03004339 6.84685301 8.76663378 0.02800130 12.39050809 3.96460363 0.03022584 11.00562741 1.56410738 0.03204307 9.61890799 3.96604165 0.02753820 2.68946503 1.56617651 0.02653822 15.16251836 8.76647958 0.03372636 13.77453341 6.36635423 0.02772501 12.38922740 8.76624482 0.02730840 5.46181562 6.36603181 0.02965961 8.23266651 1.56422308 0.02951057 6.84771300 3.96497886 0.03106313 5.46012646 1.56420224 0.02959162 4.07485155 3.96445510 0.02871831 12.38925511 7.16296135 2.32158230 11.00306757 4.76197168 2.32389835 9.61895296 7.16433850 2.32415372 13.77739959 4.76202688 2.32241378 11.00425443 9.56350965 2.32267873 4.07878955 2.36468953 2.32764786 8.23471073 9.56504254 2.31738887 12.39633536 2.36443010 2.32898717 8.23231268 4.76294431 2.32633178 6.84723145 7.16148329 2.32499014 5.46124309 4.76159942 2.32220024 15.16219501 7.16059074 2.32285043 9.61948600 2.36285314 2.32564557 13.77517214 9.56498954 2.32659965 6.84544340 2.36313658 2.32689337 16.54908690 9.55931003 2.33096913 5.46539424 3.15753266 4.58511526 4.07244525 5.55811879 4.56714867 2.69081165 3.15653881 4.58834269 12.38329745 5.55459061 4.57416657 6.85106007 0.76105378 4.58730349 11.00441430 7.95800439 4.57988263 4.07582281 0.75584812 4.57949739 13.77607682 7.96517395 4.57499020 9.61854168 5.55088480 4.58645951 8.24056831 3.15227284 4.58562774 6.85374922 5.55501077 4.57480979 11.00292964 3.15563396 4.58473729 8.23294115 7.96290587 4.57485801 1.30176358 0.75860126 4.57983208 5.46207156 7.95927006 4.58545691 9.61723452 0.76048384 4.58823694 6.85289186 3.93349206 6.84709595 5.45903268 1.54017295 6.87991937 4.05717587 3.94662764 6.85281753 8.23609607 1.54837795 6.90651801 5.46843001 6.36383508 6.83194163 15.15597731 8.75981112 6.88429350 13.75339918 6.36487877 6.84341472 12.38663717 8.75702735 6.87814804 2.68509424 1.54285418 6.87873141 12.37791759 3.95061419 6.88047020 11.00290719 1.54987396 6.88112097 9.62800357 3.94214650 6.89778834 9.61947460 8.75171760 6.87893623 8.25292838 6.37475519 6.85552522 6.85270562 8.75845548 6.88149197 10.99900689 6.34825217 6.88213635 8.22415270 3.77591798 9.59855981 8.20833119 5.51300030 8.93642194 5.55550091 4.75753817 9.47491420 4.75249650 6.09995068 9.42779177 7.65612864 4.75916015 9.29274570 4.71190074 5.15598023 9.16673638 8.48020836 3.39338711 10.86138855 6.38006398 4.52841805 11.58014841 7.78800226 4.69433893 11.19740148 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4624 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4232118E+04 (-0.2538778E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14446.286811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072165 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404938.91463659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31663435 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00354818 eigenvalues EBANDS = 2476.87116440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.11782929 eV energy without entropy = 4232.11428111 energy(sigma->0) = 4232.11664657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4333871E+04 (-0.3931038E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14446.286811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072165 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404938.91463659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31663435 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00114860 eigenvalues EBANDS = -1856.99533546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75336734 eV energy without entropy = -101.75221874 energy(sigma->0) = -101.75298447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3234279E+03 (-0.3027731E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14446.286811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072165 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404938.91463659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31663435 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00790738 eigenvalues EBANDS = -2180.43228172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.18125762 eV energy without entropy = -425.18916501 energy(sigma->0) = -425.18389342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8595926E+01 (-0.8487905E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14446.286811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072165 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404938.91463659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31663435 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01162641 eigenvalues EBANDS = -2189.03192676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.77718363 eV energy without entropy = -433.78881004 energy(sigma->0) = -433.78105910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2920289E+00 (-0.2910867E+00) number of electron 674.0000009 magnetization 69.7845487 augmentation part 188.7062728 magnetization 54.6223330 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14446.286811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99459E+01 rms(broyden)= 0.99455E+01 rms(prec ) = 0.10013E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66072165 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404938.91463659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31663435 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01201507 eigenvalues EBANDS = -2189.32434434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.06921255 eV energy without entropy = -434.08122762 energy(sigma->0) = -434.07321758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9687 total energy-change (2. order) : 0.5582704E+02 (-0.1125586E+02) number of electron 674.0000010 magnetization 66.5180171 augmentation part 198.4896571 magnetization 47.9512536 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.117937 electrons x Angstroem Tr[quadrupol] -14436.702900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 0.638256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68211E+01 rms(broyden)= 0.68209E+01 rms(prec ) = 0.70216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 1.0573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.29014148 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404206.36974266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.83103569 PAW double counting = 52071.45040171 -50362.61049446 entropy T*S EENTRO = 0.00011104 eigenvalues EBANDS = -2784.16210003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.24217362 eV energy without entropy = -378.24228466 energy(sigma->0) = -378.24221063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10032 total energy-change (2. order) :-0.1318768E+03 (-0.1689776E+02) number of electron 674.0000009 magnetization 63.4818694 augmentation part 193.8248433 magnetization 53.3108575 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.612825 electrons x Angstroem Tr[quadrupol] -14458.614658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.076100 eV added-field ion interaction -37.600880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91985E+01 rms(broyden)= 0.91982E+01 rms(prec ) = 0.10510E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8664 1.3895 0.3434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.97531294 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -405012.50111754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01697905 PAW double counting = 57170.79115187 -55507.45854687 entropy T*S EENTRO = 0.01633415 eigenvalues EBANDS = -2012.28756560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -510.11897840 eV energy without entropy = -510.13531255 energy(sigma->0) = -510.12442312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10094 total energy-change (2. order) : 0.8202531E+02 (-0.7393713E+01) number of electron 674.0000010 magnetization 62.1224400 augmentation part 200.5152359 magnetization 48.9896802 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.943951 electrons x Angstroem Tr[quadrupol] -14449.042836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.110555 eV added-field ion interaction 51.120674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58117E+01 rms(broyden)= 0.58109E+01 rms(prec ) = 0.74614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8269 1.6813 0.5367 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.66241159 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404414.75296273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.89354868 PAW double counting = 60320.23127505 -58691.44867189 entropy T*S EENTRO = 0.01309108 eigenvalues EBANDS = -2588.02083110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.09366571 eV energy without entropy = -428.10675680 energy(sigma->0) = -428.09802941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.4469439E+02 (-0.4251277E+01) number of electron 674.0000010 magnetization 59.7771363 augmentation part 198.5943465 magnetization 46.2124349 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.669339 electrons x Angstroem Tr[quadrupol] -14440.049691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.208457 eV added-field ion interaction -62.232094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77581E+01 rms(broyden)= 0.77575E+01 rms(prec ) = 0.10978E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8160 2.1103 0.7359 0.2994 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.21174134 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404302.03482272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.14544867 PAW double counting = 61049.38455828 -59427.18494628 entropy T*S EENTRO = -0.00989535 eigenvalues EBANDS = -2625.62861225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -472.78805472 eV energy without entropy = -472.77815936 energy(sigma->0) = -472.78475627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10431 total energy-change (2. order) : 0.8351593E+02 (-0.4256504E+01) number of electron 674.0000010 magnetization 57.9052234 augmentation part 201.4264210 magnetization 41.0280997 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.941148 electrons x Angstroem Tr[quadrupol] -14451.182080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025913 eV added-field ion interaction 21.941626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39546E+01 rms(broyden)= 0.39541E+01 rms(prec ) = 0.44958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7535 2.2473 0.7226 0.4415 0.2533 0.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.56800551 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404493.90886930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.45697529 PAW double counting = 62128.39966745 -60516.27735535 entropy T*S EENTRO = 0.01923437 eigenvalues EBANDS = -2425.85825976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.27212819 eV energy without entropy = -389.29136256 energy(sigma->0) = -389.27853965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9724 total energy-change (2. order) : 0.1419263E+02 (-0.7393497E+00) number of electron 674.0000010 magnetization 56.7103661 augmentation part 201.2304915 magnetization 41.2197396 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.328544 electrons x Angstroem Tr[quadrupol] -14450.532331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003158 eV added-field ion interaction 6.679312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23739E+01 rms(broyden)= 0.23738E+01 rms(prec ) = 0.27353E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 2.0083 0.8135 0.8135 0.3112 0.3112 0.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.32844667 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404521.32081933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.87801657 PAW double counting = 62558.04433796 -60947.80786957 entropy T*S EENTRO = -0.01028026 eigenvalues EBANDS = -2366.51980042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.07949477 eV energy without entropy = -375.06921451 energy(sigma->0) = -375.07606802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.6953659E-01 (-0.4154618E+00) number of electron 674.0000010 magnetization 55.8043161 augmentation part 201.0479011 magnetization 40.6721028 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.211331 electrons x Angstroem Tr[quadrupol] -14448.344938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001307 eV added-field ion interaction 1.774232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20169E+01 rms(broyden)= 0.20168E+01 rms(prec ) = 0.22542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6763 1.9222 0.8739 0.8739 0.4466 0.1048 0.2561 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.42521771 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404495.14408593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.14927955 PAW double counting = 62068.54641471 -60451.22488868 entropy T*S EENTRO = -0.01079171 eigenvalues EBANDS = -2395.07957744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.00995818 eV energy without entropy = -374.99916647 energy(sigma->0) = -375.00636095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.4154102E+00 (-0.1653231E+00) number of electron 674.0000010 magnetization 54.7864672 augmentation part 200.9115052 magnetization 38.4824491 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.060549 electrons x Angstroem Tr[quadrupol] -14447.986350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 0.508338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12356E+01 rms(broyden)= 0.12356E+01 rms(prec ) = 0.12666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6523 1.9259 0.9222 0.9222 0.5791 0.1048 0.2777 0.2777 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16052350 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404491.25142961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.61774589 PAW double counting = 61975.39755488 -60356.29312931 entropy T*S EENTRO = -0.01404109 eigenvalues EBANDS = -2397.54024583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.59454797 eV energy without entropy = -374.58050688 energy(sigma->0) = -374.58986761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10290 total energy-change (2. order) :-0.2936760E+01 (-0.9392437E-01) number of electron 674.0000010 magnetization 53.5141774 augmentation part 200.8626334 magnetization 37.3737632 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.116480 electrons x Angstroem Tr[quadrupol] -14448.038207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction -2.020511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11188E+01 rms(broyden)= 0.11188E+01 rms(prec ) = 0.12012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6268 1.9365 0.9413 0.9413 0.5466 0.3447 0.3447 0.1048 0.2407 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63138418 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404500.24449734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.17297460 PAW double counting = 61984.02129762 -60364.38151656 entropy T*S EENTRO = -0.01708972 eigenvalues EBANDS = -2387.04233438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.53130800 eV energy without entropy = -377.51421828 energy(sigma->0) = -377.52561143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.3011248E+01 (-0.7882735E-01) number of electron 674.0000010 magnetization 50.3578768 augmentation part 200.7256485 magnetization 34.3576574 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.165037 electrons x Angstroem Tr[quadrupol] -14448.671942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction -3.847623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10553E+01 rms(broyden)= 0.10553E+01 rms(prec ) = 0.11237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.0112 1.2446 1.2446 0.7471 0.7471 0.1048 0.3503 0.2749 0.2749 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.80387268 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404524.11101445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.28551104 PAW double counting = 61973.66551345 -60353.09164195 entropy T*S EENTRO = -0.00809358 eigenvalues EBANDS = -2363.41517720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.54255642 eV energy without entropy = -380.53446284 energy(sigma->0) = -380.53985856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.6996529E+01 (-0.2182422E+00) number of electron 674.0000010 magnetization 48.0722790 augmentation part 200.4260160 magnetization 32.8206006 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.029556 electrons x Angstroem Tr[quadrupol] -14450.546982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.689049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12965E+01 rms(broyden)= 0.12965E+01 rms(prec ) = 0.14944E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 2.1377 1.3835 1.3835 0.9277 0.5887 0.4319 0.1048 0.2963 0.2963 0.2141 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34131635 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404583.05551785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.23395190 PAW double counting = 61949.90582764 -60327.55720195 entropy T*S EENTRO = -0.00517116 eigenvalues EBANDS = -2313.73076397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.53908545 eV energy without entropy = -387.53391429 energy(sigma->0) = -387.53736173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10673 total energy-change (2. order) :-0.2268555E+01 (-0.6849415E-01) number of electron 674.0000010 magnetization 45.8785400 augmentation part 200.3051711 magnetization 30.8543022 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.086291 electrons x Angstroem Tr[quadrupol] -14451.103900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 2.011754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10445E+01 rms(broyden)= 0.10445E+01 rms(prec ) = 0.12503E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7178 2.1793 1.4429 1.4429 0.8902 0.5346 0.4968 0.4968 0.1048 0.2786 0.2786 0.2636 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.66382898 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404606.60032439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.95792925 PAW double counting = 61990.71471030 -60368.31796999 entropy T*S EENTRO = -0.00722478 eigenvalues EBANDS = -2292.54706378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.80764080 eV energy without entropy = -389.80041603 energy(sigma->0) = -389.80523254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10956 total energy-change (2. order) :-0.1797092E+01 (-0.6837010E-01) number of electron 674.0000010 magnetization 42.2348198 augmentation part 200.2119730 magnetization 27.7370382 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.009693 electrons x Angstroem Tr[quadrupol] -14451.048975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.225982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77641E+00 rms(broyden)= 0.77638E+00 rms(prec ) = 0.82511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7467 2.1431 2.1431 0.8456 0.8456 0.8537 0.8537 0.6283 0.1048 0.2923 0.2923 0.2704 0.2304 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42630747 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404613.90277780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.90902805 PAW double counting = 61958.09947069 -60335.26969964 entropy T*S EENTRO = -0.00826077 eigenvalues EBANDS = -2284.18727427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.60473268 eV energy without entropy = -391.59647191 energy(sigma->0) = -391.60197909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12005 total energy-change (2. order) :-0.4764527E+01 (-0.1562929E+00) number of electron 674.0000010 magnetization 40.7466178 augmentation part 200.0894226 magnetization 27.3475960 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.114529 electrons x Angstroem Tr[quadrupol] -14451.186463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -1.986665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71148E+00 rms(broyden)= 0.71145E+00 rms(prec ) = 0.80063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7403 2.3261 2.3261 0.8714 0.8714 0.8577 0.8577 0.5395 0.1048 0.3155 0.3066 0.3066 0.2577 0.2176 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66524406 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404623.61043836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.05960796 PAW double counting = 61782.04177899 -60157.31366038 entropy T*S EENTRO = -0.01046941 eigenvalues EBANDS = -2276.52979584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.36925938 eV energy without entropy = -396.35878997 energy(sigma->0) = -396.36576958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.1863524E+01 (-0.3526912E-01) number of electron 674.0000010 magnetization 40.0069820 augmentation part 200.0357960 magnetization 27.1393130 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.148064 electrons x Angstroem Tr[quadrupol] -14451.266836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000641 eV added-field ion interaction -6.102544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61581E+00 rms(broyden)= 0.61581E+00 rms(prec ) = 0.68294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 2.3318 2.3318 0.8806 0.8806 0.8765 0.8765 0.4834 0.1048 0.3137 0.3137 0.2748 0.2748 0.2339 0.2339 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.54910679 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404629.71333723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.70901153 PAW double counting = 61709.73713767 -60084.24357221 entropy T*S EENTRO = -0.01806543 eigenvalues EBANDS = -2267.58153799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.23278327 eV energy without entropy = -398.21471785 energy(sigma->0) = -398.22676147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.8231445E+00 (-0.9608809E-02) number of electron 674.0000010 magnetization 36.0703204 augmentation part 200.0295303 magnetization 23.5526888 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.158701 electrons x Angstroem Tr[quadrupol] -14451.303994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000737 eV added-field ion interaction -7.961457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58875E+00 rms(broyden)= 0.58875E+00 rms(prec ) = 0.64615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7629 2.4166 2.4166 1.0492 1.0492 0.9049 0.9049 0.6131 0.6131 0.5743 0.1048 0.2957 0.2957 0.2988 0.2512 0.2146 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.69009866 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404630.02076573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.04652498 PAW double counting = 61698.82157462 -60073.33932008 entropy T*S EENTRO = -0.02144248 eigenvalues EBANDS = -2265.56107132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.05592775 eV energy without entropy = -399.03448527 energy(sigma->0) = -399.04878025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13018 total energy-change (2. order) :-0.3522545E+01 (-0.1188456E+00) number of electron 674.0000010 magnetization 30.6874627 augmentation part 200.0254621 magnetization 19.9391651 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.157659 electrons x Angstroem Tr[quadrupol] -14451.708376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000727 eV added-field ion interaction -7.909183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58322E+00 rms(broyden)= 0.58321E+00 rms(prec ) = 0.62356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8175 3.4954 2.0129 1.3073 1.3073 0.9462 0.9462 0.6392 0.6392 0.6690 0.1048 0.3239 0.2979 0.2979 0.2624 0.2326 0.2035 0.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.74238210 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404628.69240782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.24347353 PAW double counting = 61682.59172696 -60057.68266446 entropy T*S EENTRO = -0.01595219 eigenvalues EBANDS = -2267.09350439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.57847267 eV energy without entropy = -402.56252049 energy(sigma->0) = -402.57315528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13816 total energy-change (2. order) :-0.3787164E+01 (-0.1628018E+00) number of electron 674.0000010 magnetization 25.6039119 augmentation part 199.9832067 magnetization 16.9031679 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.136563 electrons x Angstroem Tr[quadrupol] -14452.126262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000546 eV added-field ion interaction -6.850863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51172E+00 rms(broyden)= 0.51170E+00 rms(prec ) = 0.53260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9201 5.3340 1.9776 1.4764 1.4764 0.9366 0.9366 0.6796 0.6796 0.7229 0.4652 0.1048 0.3263 0.2881 0.2881 0.2489 0.2161 0.2019 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80088412 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404623.68869220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.09087317 PAW double counting = 61665.03411398 -60040.89752522 entropy T*S EENTRO = -0.01811373 eigenvalues EBANDS = -2273.01565078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.36563707 eV energy without entropy = -406.34752334 energy(sigma->0) = -406.35959916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13487 total energy-change (2. order) :-0.3296622E+01 (-0.1225772E+00) number of electron 674.0000010 magnetization 21.7759699 augmentation part 199.9447521 magnetization 15.3196403 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.122122 electrons x Angstroem Tr[quadrupol] -14452.201644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction -5.033327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57843E+00 rms(broyden)= 0.57842E+00 rms(prec ) = 0.60252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 6.3949 1.9454 1.5608 1.5608 0.9975 0.9975 0.6868 0.6868 0.6694 0.4054 0.4054 0.1048 0.2901 0.2901 0.2537 0.2537 0.2156 0.2048 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.61852878 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404608.16264061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27680642 PAW double counting = 61620.03763499 -59996.38141230 entropy T*S EENTRO = -0.02996742 eigenvalues EBANDS = -2290.34968234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66225888 eV energy without entropy = -409.63229146 energy(sigma->0) = -409.65226974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12043 total energy-change (2. order) :-0.1628169E+01 (-0.4843155E-01) number of electron 674.0000010 magnetization 21.4687561 augmentation part 199.9541760 magnetization 16.9023131 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.119183 electrons x Angstroem Tr[quadrupol] -14452.010214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction -4.556600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60854E+00 rms(broyden)= 0.60853E+00 rms(prec ) = 0.62916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9054 6.3336 1.9556 1.5422 1.5422 0.9808 0.9808 0.6866 0.6866 0.6822 0.4520 0.1048 0.3755 0.2911 0.2911 0.2549 0.2549 0.2153 0.2046 0.1868 0.0859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09527720 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404589.84757028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72419072 PAW double counting = 61587.84959054 -59964.63393154 entropy T*S EENTRO = -0.02518098 eigenvalues EBANDS = -2308.78127693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29042767 eV energy without entropy = -411.26524669 energy(sigma->0) = -411.28203401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10577 total energy-change (2. order) :-0.4207925E+00 (-0.1901096E-02) number of electron 674.0000010 magnetization 22.0850247 augmentation part 199.9574007 magnetization 17.6861822 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.118801 electrons x Angstroem Tr[quadrupol] -14451.966586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction -4.541986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60987E+00 rms(broyden)= 0.60987E+00 rms(prec ) = 0.63076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 6.2259 1.9487 1.5139 1.5139 0.9673 0.9673 0.6454 0.6912 0.6912 0.6641 0.4396 0.4396 0.1048 0.3018 0.3018 0.2633 0.2633 0.2232 0.2036 0.2088 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10989316 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404587.96513464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29338261 PAW double counting = 61586.29028982 -59963.12906318 entropy T*S EENTRO = -0.02369361 eigenvalues EBANDS = -2310.61536797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.71122022 eV energy without entropy = -411.68752661 energy(sigma->0) = -411.70332235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) : 0.1538431E+00 (-0.7356503E-03) number of electron 674.0000010 magnetization 24.2212841 augmentation part 199.9620608 magnetization 19.4541289 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.122249 electrons x Angstroem Tr[quadrupol] -14452.016639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction -4.673820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59296E+00 rms(broyden)= 0.59296E+00 rms(prec ) = 0.61319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9357 6.0682 2.1044 1.9438 1.4963 1.4963 0.9617 0.9617 0.6945 0.6945 0.6507 0.5358 0.5358 0.1048 0.3340 0.3340 0.2853 0.2853 0.2487 0.2487 0.2136 0.2045 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97803545 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404591.07781037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45222028 PAW double counting = 61593.20999079 -59970.01736248 entropy T*S EENTRO = -0.02748297 eigenvalues EBANDS = -2307.40344139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55737708 eV energy without entropy = -411.52989411 energy(sigma->0) = -411.54821609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12168 total energy-change (2. order) : 0.3504235E+00 (-0.4835440E-02) number of electron 674.0000010 magnetization 26.7762001 augmentation part 199.9707331 magnetization 20.7116001 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.128501 electrons x Angstroem Tr[quadrupol] -14452.121400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction -4.912818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55232E+00 rms(broyden)= 0.55232E+00 rms(prec ) = 0.57189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 6.1153 3.0812 1.9499 1.5116 1.5116 0.9736 0.9736 0.6807 0.6807 0.6662 0.5840 0.5840 0.1048 0.3604 0.3604 0.2894 0.2894 0.2541 0.2541 0.2278 0.2045 0.2118 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.73899170 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404597.40418034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86401955 PAW double counting = 61622.99291106 -59999.87413871 entropy T*S EENTRO = -0.03228155 eigenvalues EBANDS = -2300.82074890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20695360 eV energy without entropy = -411.17467205 energy(sigma->0) = -411.19619308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12525 total energy-change (2. order) : 0.1417864E+00 (-0.5321951E-02) number of electron 674.0000010 magnetization 31.8718804 augmentation part 200.0000898 magnetization 24.2182779 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.129175 electrons x Angstroem Tr[quadrupol] -14452.117290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000488 eV added-field ion interaction -4.938612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48656E+00 rms(broyden)= 0.48656E+00 rms(prec ) = 0.50124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 6.6419 5.6397 1.9461 1.6361 1.6361 1.0995 1.0995 0.7100 0.7100 0.6432 0.6432 0.6570 0.5678 0.1048 0.3724 0.2946 0.2946 0.3033 0.2536 0.2472 0.2135 0.2043 0.1842 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71319282 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404598.10297530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.12919713 PAW double counting = 61657.14186725 -60034.30399061 entropy T*S EENTRO = -0.02360492 eigenvalues EBANDS = -2299.94732718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06516721 eV energy without entropy = -411.04156228 energy(sigma->0) = -411.05729890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15187 total energy-change (2. order) :-0.2863099E-01 (-0.2432259E-01) number of electron 674.0000010 magnetization 35.6213552 augmentation part 200.0884444 magnetization 25.9252323 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.119567 electrons x Angstroem Tr[quadrupol] -14451.717826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -4.571249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56560E+00 rms(broyden)= 0.56559E+00 rms(prec ) = 0.57721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1217 7.3819 6.3542 1.7532 1.7532 1.7550 1.1198 1.1198 0.7309 0.7309 0.6493 0.6493 0.5781 0.5781 0.4007 0.1048 0.2973 0.2973 0.2946 0.2640 0.2440 0.2165 0.2061 0.2061 0.1827 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.08062481 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404580.85699164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51798742 PAW double counting = 61716.27171804 -60094.46646909 entropy T*S EENTRO = -0.00637388 eigenvalues EBANDS = -2316.96276745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09379819 eV energy without entropy = -411.08742431 energy(sigma->0) = -411.09167357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13157 total energy-change (2. order) : 0.3350712E+00 (-0.6503705E-02) number of electron 674.0000010 magnetization 27.6611921 augmentation part 200.1084330 magnetization 17.4197887 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.123615 electrons x Angstroem Tr[quadrupol] -14451.624223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -4.726027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75179E+00 rms(broyden)= 0.75179E+00 rms(prec ) = 0.76253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0422 7.9146 4.0351 1.9686 1.6575 1.6575 1.1270 1.1270 0.6590 0.7063 0.7063 0.6528 0.6528 0.5934 0.5934 0.4788 0.1048 0.2921 0.2921 0.3041 0.3041 0.2474 0.2474 0.2131 0.2045 0.1838 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92581897 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404578.53993326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12538580 PAW double counting = 61777.31819337 -60156.12632711 entropy T*S EENTRO = 0.00728262 eigenvalues EBANDS = -2318.79762100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75872703 eV energy without entropy = -410.76600964 energy(sigma->0) = -410.76115457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15123 total energy-change (2. order) :-0.1258042E+01 (-0.2527495E-01) number of electron 674.0000010 magnetization 22.7527854 augmentation part 200.0983501 magnetization 14.2036066 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.101163 electrons x Angstroem Tr[quadrupol] -14451.419701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -3.565805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45862E+00 rms(broyden)= 0.45861E+00 rms(prec ) = 0.46765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0758 9.6986 2.0657 2.0657 1.9280 1.7414 1.7414 1.1761 1.1761 0.7102 0.7102 0.6974 0.6974 0.5902 0.5902 0.5428 0.1048 0.3511 0.3223 0.2923 0.2923 0.2788 0.2492 0.2492 0.2132 0.2044 0.1839 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08618795 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404563.07164323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36361791 PAW double counting = 61671.48059221 -60049.64172234 entropy T*S EENTRO = -0.00914560 eigenvalues EBANDS = -2335.55312930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01676881 eV energy without entropy = -412.00762321 energy(sigma->0) = -412.01372027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14769 total energy-change (2. order) :-0.4405017E+00 (-0.1681987E-01) number of electron 674.0000010 magnetization 18.6369365 augmentation part 200.0956130 magnetization 12.1404779 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.075722 electrons x Angstroem Tr[quadrupol] -14450.810879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -2.669074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46764E+00 rms(broyden)= 0.46763E+00 rms(prec ) = 0.47945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 11.3548 2.2288 2.2288 1.9021 1.7943 1.7943 1.2227 1.2227 0.7403 0.7403 0.6881 0.6881 0.5968 0.5968 0.5206 0.4527 0.1048 0.3326 0.2942 0.2942 0.2843 0.2562 0.2044 0.2132 0.2419 0.2369 0.1839 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.98305059 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404536.34724671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62105643 PAW double counting = 61646.63092900 -60024.94425643 entropy T*S EENTRO = -0.03023651 eigenvalues EBANDS = -2362.69904049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45727053 eV energy without entropy = -412.42703402 energy(sigma->0) = -412.44719169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14126 total energy-change (2. order) :-0.5290310E+00 (-0.1063270E-01) number of electron 674.0000010 magnetization 11.4491871 augmentation part 200.0881446 magnetization 7.0778396 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.041573 electrons x Angstroem Tr[quadrupol] -14450.176521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -1.465385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52891E+00 rms(broyden)= 0.52890E+00 rms(prec ) = 0.53996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2284 14.7861 2.1766 2.1766 1.9282 1.7912 1.7912 1.3118 1.3118 0.7803 0.7803 0.6684 0.6684 0.6052 0.6052 0.5782 0.5782 0.1048 0.3520 0.2966 0.2966 0.2883 0.2883 0.2478 0.2478 0.2132 0.2044 0.1747 0.1836 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18685702 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404510.15306691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84572353 PAW double counting = 61630.29691193 -60008.77700590 entropy T*S EENTRO = -0.02833467 eigenvalues EBANDS = -2389.68586012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98630153 eV energy without entropy = -412.95796686 energy(sigma->0) = -412.97685664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15039 total energy-change (2. order) :-0.9922361E+00 (-0.2075464E-01) number of electron 674.0000010 magnetization 5.7384622 augmentation part 200.0996005 magnetization 4.0680938 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.016477 electrons x Angstroem Tr[quadrupol] -14449.276301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.482449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46342E+00 rms(broyden)= 0.46340E+00 rms(prec ) = 0.47189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 17.5247 2.0206 2.0206 1.9726 1.7188 1.7188 1.4200 1.4200 0.7946 0.7946 0.6311 0.6311 0.6548 0.6548 0.5971 0.5971 0.1048 0.3650 0.3041 0.3041 0.2825 0.2825 0.2591 0.2591 0.2441 0.2132 0.2044 0.1838 0.1744 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13473310 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404472.27146156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58090426 PAW double counting = 61583.05448010 -59961.62083734 entropy T*S EENTRO = 0.01141226 eigenvalues EBANDS = -2429.19624208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97853765 eV energy without entropy = -413.98994992 energy(sigma->0) = -413.98234174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13634 total energy-change (2. order) :-0.6707314E+00 (-0.9331372E-02) number of electron 674.0000010 magnetization 5.2746043 augmentation part 200.1318678 magnetization 4.3068417 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.051431 electrons x Angstroem Tr[quadrupol] -14448.692922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 0.892141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20106E+00 rms(broyden)= 0.20106E+00 rms(prec ) = 0.20485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2439 17.5461 2.0201 2.0201 1.9725 1.7148 1.7148 1.4240 1.4240 0.7939 0.7939 0.6302 0.6302 0.6520 0.6520 0.5975 0.5975 0.3629 0.1048 0.3026 0.3026 0.2791 0.2791 0.2593 0.2593 0.2432 0.2132 0.2044 0.0410 0.1838 0.1744 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54435596 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404448.97724837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75692636 PAW double counting = 61541.25983296 -59919.74619906 entropy T*S EENTRO = 0.01250295 eigenvalues EBANDS = -2452.82791342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64926903 eV energy without entropy = -414.66177198 energy(sigma->0) = -414.65343668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.1092938E+00 (-0.3072331E-03) number of electron 674.0000010 magnetization 4.5894787 augmentation part 200.1314758 magnetization 3.7021049 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.051760 electrons x Angstroem Tr[quadrupol] -14448.632233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 0.743417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18250E+00 rms(broyden)= 0.18250E+00 rms(prec ) = 0.18615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 18.1272 2.0243 2.0243 1.8577 1.7593 1.7593 1.4779 1.4779 0.7216 0.7216 0.7880 0.7880 0.6293 0.6293 0.6226 0.6226 0.6322 0.6322 0.1048 0.3589 0.3043 0.3043 0.2924 0.2924 0.2522 0.2522 0.2464 0.2132 0.2044 0.1839 0.1746 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39563082 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404446.79527755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64263112 PAW double counting = 61541.14699923 -59919.62161548 entropy T*S EENTRO = 0.01000165 eigenvalues EBANDS = -2454.86540618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75856280 eV energy without entropy = -414.76856445 energy(sigma->0) = -414.76189668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.1418850E+00 (-0.9685541E-03) number of electron 674.0000010 magnetization 3.1404362 augmentation part 200.1438622 magnetization 2.4152805 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.058030 electrons x Angstroem Tr[quadrupol] -14448.294801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 0.660330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15858E+00 rms(broyden)= 0.15858E+00 rms(prec ) = 0.16532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 20.0082 1.9578 1.9578 1.9092 1.9092 1.6860 1.6860 1.5909 0.9743 0.9743 0.7401 0.7401 0.6493 0.6493 0.6182 0.6182 0.6284 0.6284 0.1048 0.3883 0.2930 0.2930 0.3171 0.3036 0.2860 0.2044 0.2132 0.2487 0.2487 0.2396 0.1839 0.1746 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31252398 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404435.95704924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46404027 PAW double counting = 61558.37247184 -59936.98652453 entropy T*S EENTRO = 0.00655616 eigenvalues EBANDS = -2465.44093991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90044782 eV energy without entropy = -414.90700398 energy(sigma->0) = -414.90263320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12714 total energy-change (2. order) :-0.1847469E+00 (-0.1960905E-02) number of electron 674.0000010 magnetization 1.4031156 augmentation part 200.1744085 magnetization 1.0087909 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.076635 electrons x Angstroem Tr[quadrupol] -14447.655593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction 0.414736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13488E+00 rms(broyden)= 0.13487E+00 rms(prec ) = 0.14341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 21.6147 2.2093 2.2093 1.8952 1.8952 1.6357 1.6357 1.4927 1.0455 1.0455 0.7371 0.7371 0.6747 0.6747 0.6170 0.6170 0.6251 0.5437 0.5437 0.1048 0.3446 0.2929 0.2929 0.3038 0.3038 0.2499 0.2499 0.2471 0.2132 0.2044 0.1839 0.1746 0.1808 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06685690 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404415.26049158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18557667 PAW double counting = 61576.87102009 -59955.71462845 entropy T*S EENTRO = 0.00148858 eigenvalues EBANDS = -2485.56349049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08519468 eV energy without entropy = -415.08668326 energy(sigma->0) = -415.08569088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12290 total energy-change (2. order) :-0.6451569E-01 (-0.1484367E-02) number of electron 674.0000010 magnetization 0.2862074 augmentation part 200.1965038 magnetization 0.2735445 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.114748 electrons x Angstroem Tr[quadrupol] -14447.373808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction 4.729392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10421E+00 rms(broyden)= 0.10421E+00 rms(prec ) = 0.11042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 21.9812 2.3866 2.3866 1.8253 1.8253 1.6300 1.6300 1.5138 1.1205 1.1205 0.7523 0.7523 0.6907 0.6907 0.6529 0.6109 0.6109 0.5467 0.5467 0.1048 0.3803 0.3404 0.2933 0.2933 0.2975 0.2975 0.2500 0.2500 0.2427 0.2132 0.2044 0.1839 0.1746 0.1696 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.38129884 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404398.26154754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03442853 PAW double counting = 61574.65560790 -59953.55395791 entropy T*S EENTRO = -0.00028563 eigenvalues EBANDS = -2506.73372816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14971037 eV energy without entropy = -415.14942474 energy(sigma->0) = -415.14961516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11517 total energy-change (2. order) :-0.1115179E+00 (-0.1005810E-02) number of electron 674.0000010 magnetization -0.3029910 augmentation part 200.2027376 magnetization -0.0596333 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.136936 electrons x Angstroem Tr[quadrupol] -14447.078293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction 7.686742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97517E-01 rms(broyden)= 0.97516E-01 rms(prec ) = 0.10505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 22.4602 2.6764 2.6764 1.6332 1.6332 1.7941 1.7941 1.5816 1.1729 1.1729 0.7793 0.7793 0.7197 0.7197 0.7272 0.6444 0.6444 0.5855 0.5855 0.5260 0.1048 0.3731 0.3255 0.2929 0.2929 0.3001 0.3001 0.2495 0.2495 0.2446 0.2132 0.2044 0.1839 0.1746 0.1699 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.33848635 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404385.05900802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88474437 PAW double counting = 61573.68466973 -59952.51991948 entropy T*S EENTRO = 0.00108859 eigenvalues EBANDS = -2522.91976339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26122826 eV energy without entropy = -415.26231685 energy(sigma->0) = -415.26159112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12314 total energy-change (2. order) :-0.1920882E+00 (-0.1797680E-02) number of electron 674.0000010 magnetization -0.5401855 augmentation part 200.2002379 magnetization -0.1645927 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.134287 electrons x Angstroem Tr[quadrupol] -14446.543752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction 7.938711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84109E-01 rms(broyden)= 0.84107E-01 rms(prec ) = 0.86254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 23.4292 2.7943 2.7943 1.6480 1.6480 1.7811 1.7053 1.7053 1.0800 1.0800 1.0013 0.8042 0.8042 0.7142 0.7142 0.6690 0.6690 0.6154 0.6154 0.5346 0.4471 0.1048 0.3447 0.2930 0.2930 0.3032 0.3032 0.2874 0.2494 0.2494 0.2444 0.2132 0.2044 0.1839 0.1746 0.1695 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.59047547 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404369.40916277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66486717 PAW double counting = 61576.54225568 -59955.21432860 entropy T*S EENTRO = 0.00190031 eigenvalues EBANDS = -2538.95779730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45331644 eV energy without entropy = -415.45521675 energy(sigma->0) = -415.45394987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11476 total energy-change (2. order) :-0.9791755E-01 (-0.9135077E-03) number of electron 674.0000010 magnetization -0.4702467 augmentation part 200.1938226 magnetization -0.0692360 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.127479 electrons x Angstroem Tr[quadrupol] -14446.207887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction 7.536236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72098E-01 rms(broyden)= 0.72097E-01 rms(prec ) = 0.73286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 23.7723 2.7335 2.7335 1.6527 1.6527 1.9579 1.6684 1.6684 1.3053 1.1038 1.1038 0.6997 0.6997 0.6941 0.6941 0.6967 0.6967 0.6477 0.6477 0.5507 0.5507 0.1048 0.3716 0.3397 0.2930 0.2930 0.3012 0.3012 0.2716 0.2489 0.2489 0.2439 0.2132 0.2044 0.1839 0.1746 0.1694 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.18805330 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404360.03951957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55085397 PAW double counting = 61571.67766625 -59950.17794267 entropy T*S EENTRO = 0.00206142 eigenvalues EBANDS = -2548.08088030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55123398 eV energy without entropy = -415.55329541 energy(sigma->0) = -415.55192112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.5914345E-01 (-0.2712052E-03) number of electron 674.0000010 magnetization -0.2123217 augmentation part 200.1890493 magnetization 0.1446202 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.124556 electrons x Angstroem Tr[quadrupol] -14446.106862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000454 eV added-field ion interaction 7.363443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64722E-01 rms(broyden)= 0.64722E-01 rms(prec ) = 0.67054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 23.8624 2.6931 2.4101 2.4101 1.6487 1.6487 1.7313 1.7313 1.7398 1.1364 1.1364 0.7117 0.7117 0.7545 0.7545 0.6499 0.6499 0.6936 0.6297 0.6297 0.5782 0.5072 0.1048 0.3549 0.3239 0.2931 0.2931 0.2988 0.2988 0.2044 0.2132 0.2439 0.2497 0.2497 0.2520 0.1839 0.1746 0.1694 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.01528180 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404357.12291070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48887884 PAW double counting = 61567.82857702 -59946.25040974 entropy T*S EENTRO = 0.00149664 eigenvalues EBANDS = -2550.89976489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61037743 eV energy without entropy = -415.61187407 energy(sigma->0) = -415.61087631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11987 total energy-change (2. order) :-0.5687620E-01 (-0.7991630E-03) number of electron 674.0000010 magnetization -0.0612408 augmentation part 200.1855966 magnetization 0.1955984 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.117074 electrons x Angstroem Tr[quadrupol] -14445.805236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction 6.571796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54633E-01 rms(broyden)= 0.54632E-01 rms(prec ) = 0.58413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 23.9044 4.0025 2.1608 2.1608 1.6438 1.6438 1.8881 1.8080 1.8080 1.1793 1.1793 0.8089 0.8089 0.7062 0.7062 0.7415 0.6552 0.6552 0.6346 0.6346 0.5699 0.5699 0.1048 0.3947 0.3527 0.2929 0.2929 0.3056 0.3056 0.2985 0.2044 0.2132 0.2490 0.2490 0.2494 0.2429 0.1839 0.1746 0.1694 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.22368742 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404348.99435884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42064830 PAW double counting = 61569.70638056 -59948.08399938 entropy T*S EENTRO = 0.00023564 eigenvalues EBANDS = -2558.26832093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66725364 eV energy without entropy = -415.66748928 energy(sigma->0) = -415.66733219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12176 total energy-change (2. order) :-0.2526010E-01 (-0.8014291E-03) number of electron 674.0000010 magnetization -0.0310932 augmentation part 200.1893204 magnetization 0.1546700 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.105674 electrons x Angstroem Tr[quadrupol] -14445.439553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction 5.616563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40572E-01 rms(broyden)= 0.40572E-01 rms(prec ) = 0.41420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 23.9621 4.7223 2.3507 2.3507 1.6424 1.6424 1.8683 1.7533 1.7533 1.2410 1.2410 0.8559 0.8559 0.8379 0.7113 0.7113 0.6629 0.6629 0.6400 0.6400 0.5940 0.5355 0.5355 0.1048 0.3643 0.3352 0.2930 0.2930 0.3099 0.2986 0.2986 0.2044 0.2132 0.2496 0.2496 0.2436 0.2457 0.1839 0.1746 0.1694 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.26852868 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404338.90953436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37362965 PAW double counting = 61572.93988897 -59951.32567889 entropy T*S EENTRO = -0.00054899 eigenvalues EBANDS = -2567.36727239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69251373 eV energy without entropy = -415.69196474 energy(sigma->0) = -415.69233074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12136 total energy-change (2. order) :-0.7737303E-01 (-0.7468384E-03) number of electron 674.0000010 magnetization -0.0554835 augmentation part 200.1933580 magnetization 0.0682048 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.088070 electrons x Angstroem Tr[quadrupol] -14445.143477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction 4.418179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28692E-01 rms(broyden)= 0.28691E-01 rms(prec ) = 0.30660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 23.9284 5.9159 2.5307 2.5307 1.6433 1.6433 1.6922 1.6922 1.5857 1.2197 1.1261 1.1261 0.7141 0.7141 0.8322 0.8322 0.6703 0.6703 0.7020 0.7020 0.7013 0.5845 0.5845 0.4428 0.1048 0.3571 0.3305 0.2930 0.2930 0.3014 0.3014 0.2884 0.2044 0.2132 0.2493 0.2493 0.2465 0.2431 0.1839 0.1746 0.1694 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.07024502 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404330.69137457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28049640 PAW double counting = 61569.99269681 -59948.36382758 entropy T*S EENTRO = -0.00096501 eigenvalues EBANDS = -2574.38563143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76988676 eV energy without entropy = -415.76892175 energy(sigma->0) = -415.76956509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11996 total energy-change (2. order) :-0.8731078E-01 (-0.6603779E-03) number of electron 674.0000010 magnetization -0.1402669 augmentation part 200.1910101 magnetization -0.0678884 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.071101 electrons x Angstroem Tr[quadrupol] -14444.928310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 3.354725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20526E-01 rms(broyden)= 0.20525E-01 rms(prec ) = 0.22166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 23.8752 8.5661 2.5052 2.5052 1.6435 1.6435 1.9108 1.9108 1.6569 1.6569 1.1109 1.1109 1.0847 0.7759 0.7759 0.7132 0.7132 0.6590 0.6590 0.6157 0.6157 0.6052 0.5589 0.5589 0.1048 0.3791 0.3534 0.2930 0.2930 0.3150 0.3008 0.3008 0.2777 0.2044 0.2132 0.2496 0.2496 0.2458 0.2430 0.1839 0.1746 0.1694 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00687012 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404325.15828954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19293349 PAW double counting = 61566.48333394 -59944.81834522 entropy T*S EENTRO = -0.00094530 eigenvalues EBANDS = -2578.89122864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85719754 eV energy without entropy = -415.85625225 energy(sigma->0) = -415.85688244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.1193073E+00 (-0.2980863E-03) number of electron 674.0000010 magnetization -0.1882287 augmentation part 200.1870604 magnetization -0.1261519 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.059190 electrons x Angstroem Tr[quadrupol] -14444.777021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 2.616143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18826E-01 rms(broyden)= 0.18825E-01 rms(prec ) = 0.20617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 24.0095 9.7472 2.5750 2.5750 1.6434 1.6434 1.9115 1.9115 1.6869 1.6869 1.1347 1.1347 1.1355 0.8016 0.8016 0.7116 0.7116 0.6588 0.6588 0.6224 0.6224 0.6076 0.5575 0.5575 0.4501 0.1048 0.3669 0.3402 0.2930 0.2930 0.3155 0.2985 0.2985 0.2044 0.2132 0.2723 0.2495 0.2495 0.2460 0.2429 0.1839 0.1746 0.1694 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.26833308 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404321.63438456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07750158 PAW double counting = 61570.29957793 -59948.64429370 entropy T*S EENTRO = -0.00096080 eigenvalues EBANDS = -2581.67075202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97650488 eV energy without entropy = -415.97554408 energy(sigma->0) = -415.97618462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10642 total energy-change (2. order) :-0.4932199E-01 (-0.5528208E-04) number of electron 674.0000010 magnetization -0.2947581 augmentation part 200.1884749 magnetization -0.2296742 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.053762 electrons x Angstroem Tr[quadrupol] -14444.722418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 2.215823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14367E-01 rms(broyden)= 0.14366E-01 rms(prec ) = 0.16281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 24.0051 10.0562 2.3253 2.3253 1.5252 1.5252 1.7875 1.7875 1.5201 1.5201 0.7262 0.7262 0.8440 0.8440 0.6818 0.6818 0.7202 0.5342 0.5152 0.5152 0.3902 0.3719 0.3469 0.1674 0.1691 0.1746 0.1815 0.1924 0.3194 0.3177 0.2105 0.2903 0.2903 0.2457 0.2457 0.2743 0.2579 0.2472 0.2407 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.86803051 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404320.30676471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02417536 PAW double counting = 61573.63207660 -59952.01961472 entropy T*S EENTRO = -0.00109466 eigenvalues EBANDS = -2582.55110885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02582687 eV energy without entropy = -416.02473221 energy(sigma->0) = -416.02546199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) :-0.1324745E-01 (-0.2488808E-04) number of electron 674.0000010 magnetization -0.2480211 augmentation part 200.1919329 magnetization -0.1636584 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.048743 electrons x Angstroem Tr[quadrupol] -14444.711482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.863551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14972E-01 rms(broyden)= 0.14972E-01 rms(prec ) = 0.15840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 23.8879 10.8574 2.3822 2.3822 1.4806 1.4806 1.7868 1.7868 1.6166 1.6166 0.7371 0.7371 0.8480 0.8480 0.7061 0.7061 0.7369 0.5880 0.5880 0.5144 0.5144 0.3762 0.3762 0.3419 0.3247 0.3247 0.1682 0.1693 0.1745 0.1836 0.1934 0.2974 0.2974 0.2109 0.2778 0.2511 0.2511 0.2525 0.2378 0.2442 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51577390 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404319.99061903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00407088 PAW double counting = 61574.44561439 -59952.87451943 entropy T*S EENTRO = -0.00099256 eigenvalues EBANDS = -2582.46687605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03907432 eV energy without entropy = -416.03808176 energy(sigma->0) = -416.03874346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) :-0.4718679E-02 (-0.1347003E-04) number of electron 674.0000010 magnetization -0.1153109 augmentation part 200.1914843 magnetization -0.0478364 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.043746 electrons x Angstroem Tr[quadrupol] -14444.734506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 1.672491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12159E-01 rms(broyden)= 0.12159E-01 rms(prec ) = 0.12487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 23.5995 11.5569 2.5286 1.5094 1.5094 2.2299 1.8206 1.8206 1.7593 1.7593 0.7273 0.7273 0.8753 0.8753 0.8674 0.8674 0.6613 0.6613 0.6095 0.5269 0.5269 0.3873 0.3797 0.3449 0.3373 0.3373 0.3184 0.2971 0.2971 0.1911 0.1840 0.1745 0.1684 0.1693 0.2109 0.2765 0.2339 0.2477 0.2477 0.2425 0.2434 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32472744 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404321.03406911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00385002 PAW double counting = 61575.68232230 -59954.13065576 entropy T*S EENTRO = -0.00114017 eigenvalues EBANDS = -2581.21730131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04379300 eV energy without entropy = -416.04265283 energy(sigma->0) = -416.04341294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.1112979E-02 (-0.1091125E-04) number of electron 674.0000010 magnetization -0.0718800 augmentation part 200.1903575 magnetization -0.0388680 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.036886 electrons x Angstroem Tr[quadrupol] -14444.769269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.300158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64039E-02 rms(broyden)= 0.64036E-02 rms(prec ) = 0.70073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 23.5176 11.8770 1.5302 1.5302 2.4980 2.3557 1.8673 1.8673 2.0569 1.3469 1.3469 0.7250 0.7250 0.9195 0.8393 0.8393 0.6565 0.6565 0.6288 0.5319 0.5137 0.5137 0.3839 0.3808 0.1690 0.1690 0.1745 0.1850 0.1850 0.3486 0.3403 0.3245 0.3245 0.2999 0.2999 0.2105 0.2789 0.2233 0.2487 0.2487 0.2441 0.2427 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95241083 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404322.74503082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01066678 PAW double counting = 61576.10100489 -59954.55884661 entropy T*S EENTRO = -0.00129484 eigenvalues EBANDS = -2579.13228981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04490598 eV energy without entropy = -416.04361114 energy(sigma->0) = -416.04447436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8151 total energy-change (2. order) :-0.5522603E-03 (-0.4003019E-05) number of electron 674.0000010 magnetization -0.0467373 augmentation part 200.1904728 magnetization -0.0255383 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.033760 electrons x Angstroem Tr[quadrupol] -14444.783727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.089242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44647E-02 rms(broyden)= 0.44645E-02 rms(prec ) = 0.49449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 23.4387 12.0513 2.4774 2.4774 1.5325 1.5325 1.8772 1.8772 2.0741 1.5234 1.5234 1.0045 0.7308 0.7308 0.8322 0.8322 0.6635 0.6635 0.6534 0.5694 0.5350 0.5350 0.4354 0.3854 0.1690 0.1690 0.1745 0.1850 0.1850 0.3580 0.3481 0.3403 0.3108 0.3108 0.3085 0.2105 0.2946 0.2233 0.2770 0.2488 0.2488 0.2428 0.2435 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74150103 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404323.49281037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01308069 PAW double counting = 61575.52009012 -59953.98137740 entropy T*S EENTRO = -0.00133195 eigenvalues EBANDS = -2578.17308396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04545824 eV energy without entropy = -416.04412628 energy(sigma->0) = -416.04501425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7387 total energy-change (2. order) :-0.4291702E-03 (-0.2441233E-05) number of electron 674.0000010 magnetization -0.0087212 augmentation part 200.1908438 magnetization 0.0057388 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.031368 electrons x Angstroem Tr[quadrupol] -14444.794144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.918487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31109E-02 rms(broyden)= 0.31106E-02 rms(prec ) = 0.32804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 17.6072 11.9490 2.6028 2.1673 1.9378 1.8593 1.8593 1.2637 1.2637 1.1653 0.7972 0.7972 0.9340 0.8719 0.8719 0.6058 0.6058 0.6850 0.5431 0.4946 0.4362 0.4250 0.3763 0.3521 0.1477 0.1837 0.1684 0.1693 0.1745 0.3251 0.2154 0.3099 0.2922 0.2847 0.2802 0.2738 0.2378 0.2495 0.2455 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57075097 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404324.05293621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01456277 PAW double counting = 61574.70390119 -59953.16621552 entropy T*S EENTRO = -0.00133973 eigenvalues EBANDS = -2577.44308448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04588741 eV energy without entropy = -416.04454768 energy(sigma->0) = -416.04544083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6710 total energy-change (2. order) : 0.2550159E-03 (-0.1711587E-05) number of electron 674.0000010 magnetization -0.0188868 augmentation part 200.1904155 magnetization -0.0125012 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.029743 electrons x Angstroem Tr[quadrupol] -14444.809241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.870907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18697E-02 rms(broyden)= 0.18693E-02 rms(prec ) = 0.20378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 17.6485 12.0133 2.6811 2.1780 1.9628 1.8737 1.8737 1.2842 1.2842 1.1676 1.1676 0.7950 0.7950 0.8174 0.8174 0.6160 0.6160 0.6880 0.5534 0.4908 0.4677 0.4677 0.1304 0.3752 0.3639 0.1685 0.1692 0.1834 0.1744 0.3375 0.2149 0.3199 0.3084 0.2932 0.2817 0.2802 0.2607 0.2379 0.2491 0.2433 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52317377 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404324.69787642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01791446 PAW double counting = 61574.14875413 -59952.60746676 entropy T*S EENTRO = -0.00132560 eigenvalues EBANDS = -2576.75727957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04563239 eV energy without entropy = -416.04430680 energy(sigma->0) = -416.04519053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6536 total energy-change (2. order) :-0.4063520E-03 (-0.7929033E-06) number of electron 674.0000010 magnetization 0.0123816 augmentation part 200.1903234 magnetization 0.0196947 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.028267 electrons x Angstroem Tr[quadrupol] -14444.808813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.743339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18554E-02 rms(broyden)= 0.18550E-02 rms(prec ) = 0.22619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 17.0516 12.2132 2.7286 2.2187 2.2187 1.8495 1.8495 1.3095 1.3095 1.4037 1.4037 0.7935 0.7935 0.8198 0.8198 0.7245 0.6222 0.6222 0.6008 0.5069 0.4766 0.4766 0.4258 0.1261 0.3781 0.3576 0.1685 0.1692 0.1744 0.1834 0.2141 0.3259 0.3081 0.3166 0.2924 0.2820 0.2783 0.2336 0.2558 0.2492 0.2433 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39560780 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404324.90997116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01815194 PAW double counting = 61573.61556384 -59952.07218651 entropy T*S EENTRO = -0.00133590 eigenvalues EBANDS = -2576.42034235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04603874 eV energy without entropy = -416.04470284 energy(sigma->0) = -416.04559344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6520 total energy-change (2. order) :-0.2302053E-03 (-0.7808420E-06) number of electron 674.0000010 magnetization -0.0032036 augmentation part 200.1898984 magnetization -0.0032531 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.026930 electrons x Angstroem Tr[quadrupol] -14444.814690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.627830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10028E-02 rms(broyden)= 0.10022E-02 rms(prec ) = 0.11728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 17.4224 12.2182 2.9873 2.3264 2.3264 1.3039 1.3039 1.8085 1.8085 1.4080 1.4080 0.7974 0.7974 0.9915 0.8233 0.8233 0.7207 0.6056 0.6056 0.6074 0.5065 0.4636 0.4636 0.1197 0.3778 0.1684 0.1692 0.1744 0.1832 0.3586 0.3574 0.2171 0.2171 0.3229 0.3158 0.2932 0.2932 0.2787 0.2567 0.2567 0.2433 0.2455 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28010148 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404325.39705170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02017038 PAW double counting = 61573.59154666 -59952.04810651 entropy T*S EENTRO = -0.00133437 eigenvalues EBANDS = -2575.82006849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04626895 eV energy without entropy = -416.04493458 energy(sigma->0) = -416.04582416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6570 total energy-change (2. order) :-0.5531162E-03 (-0.6181625E-06) number of electron 674.0000010 magnetization -0.0121057 augmentation part 200.1900820 magnetization -0.0095159 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.025943 electrons x Angstroem Tr[quadrupol] -14444.807831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.372611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92027E-03 rms(broyden)= 0.91966E-03 rms(prec ) = 0.10869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 17.4603 12.2205 3.2424 2.4949 2.2568 1.3080 1.3080 1.7901 1.7901 1.7531 1.3393 1.3393 0.7973 0.7973 0.8169 0.8169 0.7513 0.6080 0.6080 0.6357 0.5281 0.5281 0.4607 0.4607 0.1190 0.3789 0.3574 0.1684 0.1693 0.1744 0.1833 0.3336 0.2124 0.2124 0.3229 0.3148 0.2928 0.2915 0.2786 0.2558 0.2558 0.2432 0.2451 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02488358 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404325.69762580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02058153 PAW double counting = 61573.27878321 -59951.73612064 entropy T*S EENTRO = -0.00132628 eigenvalues EBANDS = -2575.26447127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04682206 eV energy without entropy = -416.04549579 energy(sigma->0) = -416.04637997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6081 total energy-change (2. order) :-0.5018865E-03 (-0.4458290E-06) number of electron 674.0000010 magnetization 0.0043756 augmentation part 200.1900442 magnetization 0.0084955 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.023632 electrons x Angstroem Tr[quadrupol] -14444.855706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.256059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21429E-02 rms(broyden)= 0.21426E-02 rms(prec ) = 0.29796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 11.1015 11.1015 3.0234 1.4795 1.4795 2.2912 2.1701 1.7229 1.7229 1.4145 1.4145 0.7603 0.7603 0.9713 0.7922 0.7040 0.5935 0.5935 0.6064 0.5513 0.0594 0.4445 0.4142 0.3667 0.3590 0.1824 0.1682 0.1695 0.1742 0.3150 0.3150 0.3135 0.2998 0.2238 0.2785 0.2535 0.2535 0.2430 0.2456 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90833496 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404325.92807416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02096374 PAW double counting = 61573.25080659 -59951.70894750 entropy T*S EENTRO = -0.00133287 eigenvalues EBANDS = -2575.91754829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04732395 eV energy without entropy = -416.04599108 energy(sigma->0) = -416.04687966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6070 total energy-change (2. order) :-0.4402656E-04 (-0.2622178E-06) number of electron 674.0000010 magnetization -0.0032705 augmentation part 200.1898555 magnetization -0.0025782 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.022245 electrons x Angstroem Tr[quadrupol] -14444.876526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.514192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17245E-02 rms(broyden)= 0.17242E-02 rms(prec ) = 0.25070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2609 11.2830 11.2830 3.2297 2.3250 1.4464 1.4464 2.1603 1.7073 1.7073 1.3951 1.3951 1.1814 0.7646 0.7646 0.7837 0.7166 0.5937 0.5937 0.6271 0.5324 0.4377 0.4377 0.0965 0.4165 0.3732 0.3489 0.1822 0.1682 0.1695 0.1742 0.3198 0.3165 0.3005 0.2235 0.2812 0.2755 0.2544 0.2489 0.2429 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16647003 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.15873050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02194293 PAW double counting = 61573.34313236 -59951.80138590 entropy T*S EENTRO = -0.00133140 eigenvalues EBANDS = -2575.94593910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04736798 eV energy without entropy = -416.04603657 energy(sigma->0) = -416.04692418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4203 total energy-change (2. order) :-0.2202772E-03 (-0.1162151E-06) number of electron 674.0000010 magnetization -0.0066965 augmentation part 200.1899628 magnetization -0.0047529 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.021960 electrons x Angstroem Tr[quadrupol] -14444.885179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.625792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92642E-03 rms(broyden)= 0.92579E-03 rms(prec ) = 0.12750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2544 11.0872 11.0872 3.6609 2.5195 1.4870 1.4870 2.1488 1.7433 1.7433 1.3792 1.3792 1.2638 0.7821 0.7821 0.7974 0.7218 0.7218 0.5971 0.5971 0.5400 0.5400 0.0892 0.4262 0.4262 0.3712 0.3712 0.3412 0.1809 0.1682 0.1695 0.1740 0.2042 0.3230 0.3150 0.3006 0.2294 0.2792 0.2560 0.2560 0.2485 0.2430 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27807017 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.21909226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02180131 PAW double counting = 61573.19992162 -59951.65865015 entropy T*S EENTRO = -0.00132861 eigenvalues EBANDS = -2575.99678394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04758826 eV energy without entropy = -416.04625965 energy(sigma->0) = -416.04714539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6147 total energy-change (2. order) :-0.2525681E-03 (-0.2933846E-06) number of electron 674.0000010 magnetization -0.0120387 augmentation part 200.1900564 magnetization -0.0096203 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.022382 electrons x Angstroem Tr[quadrupol] -14444.884671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.590317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12879E-02 rms(broyden)= 0.12873E-02 rms(prec ) = 0.17870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 11.0364 11.0364 3.6328 2.5521 1.5310 1.5310 2.1722 1.7563 1.7563 1.4074 1.4074 1.2550 0.7578 0.7578 0.8844 0.6271 0.6271 0.7299 0.7299 0.6773 0.0405 0.5373 0.4781 0.4040 0.3772 0.3772 0.3427 0.1779 0.1779 0.1682 0.1693 0.1749 0.2108 0.3232 0.3135 0.3037 0.2816 0.2699 0.2574 0.2496 0.2434 0.2455 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24259535 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.35184103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02204025 PAW double counting = 61573.16375589 -59951.62302864 entropy T*S EENTRO = -0.00132077 eigenvalues EBANDS = -2575.82851547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04784082 eV energy without entropy = -416.04652005 energy(sigma->0) = -416.04740057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2968 total energy-change (2. order) :-0.1140968E-03 (-0.2985475E-07) number of electron 674.0000010 magnetization -0.0125688 augmentation part 200.1900268 magnetization -0.0089170 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.022663 electrons x Angstroem Tr[quadrupol] -14444.879891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.542638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12460E-02 rms(broyden)= 0.12456E-02 rms(prec ) = 0.16719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 10.8505 10.8505 3.6524 2.5733 1.5767 1.5767 2.1912 1.7752 1.7752 1.3958 1.3027 1.3027 1.2315 0.7146 0.7146 0.8436 0.7409 0.6246 0.6246 0.6428 0.5606 0.5606 0.0533 0.4403 0.3786 0.3786 0.3485 0.3485 0.1832 0.1748 0.1748 0.1682 0.1692 0.2142 0.3201 0.3126 0.2972 0.2882 0.2767 0.2505 0.2505 0.2493 0.2430 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.19491551 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.35706151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02199891 PAW double counting = 61573.18145685 -59951.64064265 entropy T*S EENTRO = -0.00132225 eigenvalues EBANDS = -2575.77577336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04795492 eV energy without entropy = -416.04663267 energy(sigma->0) = -416.04751417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2646 total energy-change (2. order) :-0.8270301E-04 (-0.1439698E-07) number of electron 674.0000010 magnetization -0.0081141 augmentation part 200.1899625 magnetization -0.0043457 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.022705 electrons x Angstroem Tr[quadrupol] -14444.878353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.545455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10077E-02 rms(broyden)= 0.10071E-02 rms(prec ) = 0.12864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 10.4680 3.8617 3.8617 2.2300 2.2300 1.8921 1.8921 1.2338 1.2338 1.4356 1.2040 1.0501 0.7557 0.7557 0.7376 0.7376 0.7506 0.6225 0.6225 0.6269 0.0449 0.4137 0.4137 0.3986 0.1752 0.1683 0.1693 0.1729 0.3644 0.2170 0.3362 0.3157 0.3157 0.3035 0.2834 0.2756 0.2523 0.2496 0.2429 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.19773246 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.37647880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02209983 PAW double counting = 61573.22034644 -59951.67919208 entropy T*S EENTRO = -0.00132436 eigenvalues EBANDS = -2575.75969471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04803762 eV energy without entropy = -416.04671327 energy(sigma->0) = -416.04759617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.8981687E-04 (-0.5960981E-07) number of electron 674.0000010 magnetization -0.0058095 augmentation part 200.1899023 magnetization -0.0033971 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.022863 electrons x Angstroem Tr[quadrupol] -14444.873066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.488052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83425E-03 rms(broyden)= 0.83359E-03 rms(prec ) = 0.11269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 10.6389 3.9316 3.9316 2.2928 2.2928 1.8703 1.8703 1.2513 1.2513 1.6296 1.2081 0.7653 0.7653 0.9931 0.0430 0.7579 0.7579 0.7230 0.7230 0.6057 0.6057 0.4757 0.4024 0.4024 0.1753 0.1737 0.1683 0.1693 0.3643 0.3383 0.2168 0.3124 0.3124 0.3047 0.2763 0.2845 0.2836 0.2503 0.2503 0.2422 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14032900 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.41740355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02226810 PAW double counting = 61573.24108801 -59951.69988913 entropy T*S EENTRO = -0.00132463 eigenvalues EBANDS = -2575.66166884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04812744 eV energy without entropy = -416.04680281 energy(sigma->0) = -416.04768590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3155 total energy-change (2. order) :-0.7256045E-04 (-0.3941508E-07) number of electron 674.0000010 magnetization -0.0030215 augmentation part 200.1898515 magnetization -0.0011730 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.022908 electrons x Angstroem Tr[quadrupol] -14444.868058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.422632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63483E-03 rms(broyden)= 0.63396E-03 rms(prec ) = 0.85410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0841 10.7683 3.9746 3.9746 2.2914 2.2914 1.9136 1.9136 1.2512 1.2512 1.7170 1.2121 0.7803 0.7803 0.9476 0.8884 0.7907 0.7253 0.7253 0.5916 0.5916 0.5617 0.0442 0.4066 0.4066 0.4031 0.3646 0.3435 0.1743 0.1743 0.1681 0.1693 0.2028 0.3161 0.3123 0.2986 0.2834 0.2748 0.2641 0.2516 0.2485 0.2409 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07490953 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.44006281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02235561 PAW double counting = 61573.25616824 -59951.71502970 entropy T*S EENTRO = -0.00132586 eigenvalues EBANDS = -2575.57368860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04820000 eV energy without entropy = -416.04687414 energy(sigma->0) = -416.04775805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) :-0.3043495E-04 (-0.2437625E-07) number of electron 674.0000010 magnetization -0.0010501 augmentation part 200.1898105 magnetization 0.0000718 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.022950 electrons x Angstroem Tr[quadrupol] -14444.863310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.356752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39492E-03 rms(broyden)= 0.39351E-03 rms(prec ) = 0.52425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 10.8858 4.0632 4.0632 2.3597 2.3597 1.9679 1.9153 1.9153 1.2754 1.2754 1.2184 1.0926 1.0926 0.7780 0.7780 0.7010 0.7119 0.7119 0.6051 0.6051 0.5986 0.5986 0.0439 0.4457 0.4059 0.3649 0.1681 0.1694 0.1743 0.1734 0.1924 0.2093 0.3444 0.3208 0.3208 0.3106 0.2969 0.2861 0.2752 0.2551 0.2502 0.2459 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00902929 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.45625933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02245015 PAW double counting = 61573.26496999 -59951.72388267 entropy T*S EENTRO = -0.00132737 eigenvalues EBANDS = -2575.49168408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04823044 eV energy without entropy = -416.04690306 energy(sigma->0) = -416.04778798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2968 total energy-change (2. order) :-0.4519035E-04 (-0.2682370E-07) number of electron 674.0000010 magnetization -0.0015145 augmentation part 200.1898009 magnetization -0.0009317 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.023068 electrons x Angstroem Tr[quadrupol] -14444.857898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.294911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19708E-03 rms(broyden)= 0.19423E-03 rms(prec ) = 0.23898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 10.9936 4.2211 4.2211 2.4250 2.4250 1.9919 1.9919 1.9983 1.2886 1.2886 1.2734 1.1532 1.1532 0.8087 0.8087 0.7895 0.7895 0.7101 0.7101 0.6385 0.5958 0.5958 0.0433 0.4441 0.4157 0.4157 0.3643 0.1933 0.1845 0.1740 0.1740 0.1681 0.1693 0.3406 0.3169 0.3169 0.3010 0.2502 0.2493 0.2448 0.2448 0.2738 0.2789 0.2815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94718840 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.45866056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02242388 PAW double counting = 61573.25603370 -59951.71502868 entropy T*S EENTRO = -0.00132822 eigenvalues EBANDS = -2575.42737773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04827563 eV energy without entropy = -416.04694740 energy(sigma->0) = -416.04783289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2772 total energy-change (2. order) :-0.6485451E-04 (-0.2157081E-07) number of electron 674.0000010 magnetization -0.0012824 augmentation part 200.1898228 magnetization -0.0006765 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.023336 electrons x Angstroem Tr[quadrupol] -14444.848941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.170690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26921E-03 rms(broyden)= 0.26715E-03 rms(prec ) = 0.36779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 11.0861 4.5759 4.5759 2.6478 1.9524 1.9524 1.6061 1.6061 1.5577 1.0219 1.0219 1.0156 0.8338 0.8338 0.7383 0.7383 0.7000 0.0437 0.5518 0.5001 0.4604 0.4604 0.3786 0.3786 0.3794 0.3689 0.1682 0.1692 0.1847 0.1725 0.1964 0.3261 0.3041 0.2935 0.2836 0.2778 0.2547 0.2519 0.2424 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82296653 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.45863815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02233854 PAW double counting = 61573.22356135 -59951.68265227 entropy T*S EENTRO = -0.00132736 eigenvalues EBANDS = -2575.30306272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04834048 eV energy without entropy = -416.04701312 energy(sigma->0) = -416.04789803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3009 total energy-change (2. order) :-0.3833295E-04 (-0.2859150E-07) number of electron 674.0000010 magnetization -0.0015380 augmentation part 200.1898167 magnetization -0.0010712 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.023496 electrons x Angstroem Tr[quadrupol] -14444.843187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.108588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88003E-04 rms(broyden)= 0.81444E-04 rms(prec ) = 0.86265E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 11.1540 4.8396 4.6761 2.7360 2.0582 2.0582 1.6226 1.6226 1.3859 1.3859 0.9006 0.9006 1.0071 1.0071 0.7723 0.7262 0.6914 0.0461 0.5501 0.5501 0.5103 0.5103 0.3994 0.3994 0.3652 0.3602 0.3602 0.1682 0.1692 0.1731 0.1826 0.1966 0.3240 0.3042 0.2930 0.2872 0.2775 0.2533 0.2522 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.76086462 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.43868937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02223062 PAW double counting = 61573.23585755 -59951.69486388 entropy T*S EENTRO = -0.00132865 eigenvalues EBANDS = -2575.26092330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04837881 eV energy without entropy = -416.04705016 energy(sigma->0) = -416.04793593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.2493903E-04 (-0.2422444E-07) number of electron 674.0000010 magnetization -0.0012389 augmentation part 200.1898206 magnetization -0.0007993 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.023894 electrons x Angstroem Tr[quadrupol] -14444.805584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.414466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19486E-03 rms(broyden)= 0.19199E-03 rms(prec ) = 0.26656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1608 11.2295 5.5266 4.4910 2.8314 2.1497 2.1497 1.5690 1.5690 1.6251 1.6251 0.9197 0.9197 0.8979 0.8702 0.8702 0.7394 0.7394 0.7357 0.0382 0.5356 0.5248 0.5248 0.4443 0.3848 0.3848 0.3711 0.3711 0.3534 0.1682 0.1693 0.1726 0.1822 0.1967 0.3232 0.3042 0.2434 0.2434 0.2526 0.2521 0.2775 0.2844 0.2923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06674225 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.42293688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02212646 PAW double counting = 61573.22983712 -59951.68871296 entropy T*S EENTRO = -0.00132826 eigenvalues EBANDS = -2574.58260507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04840375 eV energy without entropy = -416.04707549 energy(sigma->0) = -416.04796100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2755 total energy-change (2. order) :-0.1412227E-04 (-0.2039349E-07) number of electron 674.0000010 magnetization -0.0008206 augmentation part 200.1898145 magnetization -0.0005049 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.023845 electrons x Angstroem Tr[quadrupol] -14444.790211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.129043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11064E-03 rms(broyden)= 0.10549E-03 rms(prec ) = 0.14373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 11.2457 6.3050 4.3972 2.8313 2.3101 2.0072 1.6618 1.6618 1.6243 1.6243 0.9149 0.9149 0.9265 0.9265 0.8618 0.8618 0.7591 0.6604 0.0371 0.5668 0.5173 0.5173 0.4374 0.4374 0.3944 0.3944 0.3614 0.3614 0.1682 0.1692 0.1732 0.1822 0.1956 0.3283 0.3202 0.2432 0.2432 0.2517 0.2517 0.2775 0.2868 0.2868 0.2936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78131913 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.41180313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02205641 PAW double counting = 61573.22562935 -59951.68439057 entropy T*S EENTRO = -0.00132942 eigenvalues EBANDS = -2574.30837324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04841787 eV energy without entropy = -416.04708846 energy(sigma->0) = -416.04797474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2559 total energy-change (2. order) :-0.8564821E-05 (-0.1490540E-07) number of electron 674.0000010 magnetization -0.0008206 augmentation part 200.1898145 magnetization -0.0005049 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.023785 electrons x Angstroem Tr[quadrupol] -14444.786270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.057755 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71003057 Ewald energy TEWEN = 354452.37784029 -Hartree energ DENC = -404326.41148706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02204637 PAW double counting = 61573.22545254 -59951.68417990 entropy T*S EENTRO = -0.00132964 eigenvalues EBANDS = -2574.23743292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04842644 eV energy without entropy = -416.04709680 energy(sigma->0) = -416.04798323 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9123 2 -73.9000 3 -73.9124 4 -73.9064 5 -73.9120 6 -73.9050 7 -73.9084 8 -73.9090 9 -73.9157 10 -73.9054 11 -73.9118 12 -73.9078 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RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76640 E6 (eV) : -19.9725 E8 (eV) : -17.7939 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389924.32237389314.17241************ -361.24154 -136.38129 3.55941 Hartree400155.40696399632.14573************ -256.53626 -125.14820 39.18435 E(xc) -2991.25471 -2991.36819 -3009.95647 -0.39197 -0.19797 -0.05819 Local ************************808073.03748 602.47279 260.15554 -46.12542 n-local 308.58848 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-.740E+01 -.766E-04 -.932E-04 0.193E-02 ----------------------------------------------------------------------------------------------- -.694E+02 -.588E+02 0.425E+01 -.597E-12 0.568E-13 0.591E-11 0.694E+02 0.588E+02 -.380E+01 0.162E-03 -.407E-03 -.456E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00309 6.36649 0.02691 0.000397 -0.000443 -0.004476 9.61859 8.76609 0.02096 0.003223 0.002031 -0.003373 8.23399 6.36683 0.03004 0.002105 0.001997 -0.009552 6.84685 8.76663 0.02800 -0.001148 0.000488 0.000059 12.39051 3.96460 0.03023 -0.005455 0.005024 -0.007980 11.00563 1.56411 0.03204 -0.000108 -0.000419 0.011496 9.61891 3.96604 0.02754 0.000745 -0.001284 0.005488 2.68947 1.56618 0.02654 0.006274 0.000560 0.000728 15.16252 8.76648 0.03373 -0.002976 0.003204 -0.003984 13.77453 6.36635 0.02773 -0.003096 0.003661 -0.016701 12.38923 8.76624 0.02731 -0.000063 0.001219 -0.007378 5.46182 6.36603 0.02966 0.000591 0.003236 -0.019246 8.23267 1.56422 0.02951 0.001029 0.000726 0.005852 6.84771 3.96498 0.03106 0.005832 -0.003268 -0.011835 5.46013 1.56420 0.02959 0.001705 -0.001226 -0.005701 4.07485 3.96446 0.02872 -0.000640 -0.001151 -0.016640 12.38926 7.16296 2.32158 -0.002585 -0.000009 -0.007507 11.00307 4.76197 2.32390 0.004760 -0.002876 -0.007602 9.61895 7.16434 2.32415 0.010427 -0.003523 -0.005688 13.77740 4.76203 2.32241 -0.005316 -0.000449 -0.019364 11.00425 9.56351 2.32268 0.005595 -0.002100 0.004125 4.07879 2.36469 2.32765 0.006934 -0.005260 -0.001329 8.23471 9.56504 2.31739 0.009613 -0.000638 -0.003436 12.39634 2.36443 2.32899 -0.012132 -0.005874 -0.003129 8.23231 4.76294 2.32633 0.010844 -0.016454 -0.018078 6.84723 7.16148 2.32499 -0.002060 0.001056 -0.022556 5.46124 4.76160 2.32220 -0.001857 -0.003878 -0.034371 15.16220 7.16059 2.32285 -0.001659 0.001899 -0.013669 9.61949 2.36285 2.32565 -0.003055 -0.007137 0.004583 13.77517 9.56499 2.32660 0.001609 0.000016 0.001565 6.84544 2.36314 2.32689 0.015463 -0.005655 0.001996 16.54909 9.55931 2.33097 -0.006544 0.010481 0.004344 5.46539 3.15753 4.58512 -0.023665 -0.019017 -0.071068 4.07245 5.55812 4.56715 -0.006244 -0.002670 -0.057823 2.69081 3.15654 4.58834 -0.019648 -0.005977 -0.037419 12.38330 5.55459 4.57417 0.006571 0.002245 -0.007956 6.85106 0.76105 4.58730 -0.017495 -0.013763 -0.013298 11.00441 7.95800 4.57988 0.002356 -0.000252 -0.002247 4.07582 0.75585 4.57950 -0.001506 0.002652 0.001028 13.77608 7.96517 4.57499 0.001416 0.000245 -0.006315 9.61854 5.55088 4.58646 0.031915 0.007787 -0.072380 8.24057 3.15227 4.58563 0.017776 -0.016406 -0.061270 6.85375 5.55501 4.57481 -0.018036 0.018595 -0.104822 11.00293 3.15563 4.58474 0.031700 -0.029157 -0.029566 8.23294 7.96291 4.57486 0.002853 0.065012 -0.072026 1.30176 0.75860 4.57983 0.009938 -0.002309 0.014553 5.46207 7.95927 4.58546 -0.003364 0.018775 -0.034065 9.61723 0.76048 4.58824 0.017134 -0.015966 -0.003265 6.85289 3.93349 6.84710 -0.028886 0.019082 -0.158355 5.45903 1.54017 6.87992 -0.007195 -0.004145 0.033039 4.05718 3.94663 6.85282 -0.029877 -0.001036 -0.024130 8.23610 1.54838 6.90652 -0.004282 -0.014551 -0.087991 5.46843 6.36384 6.83194 -0.018211 0.030010 -0.045180 15.15598 8.75981 6.88429 0.010654 -0.016442 0.018881 13.75340 6.36488 6.84341 0.001876 0.000006 -0.004511 12.38664 8.75703 6.87815 -0.003644 -0.012795 0.027604 2.68509 1.54285 6.87873 -0.007325 0.010841 0.018507 12.37792 3.95061 6.88047 0.028697 0.005551 0.014593 11.00291 1.54987 6.88112 0.008996 -0.008890 0.041537 9.62800 3.94215 6.89779 0.051624 0.021669 -0.203861 9.61947 8.75172 6.87894 0.018057 0.044875 0.018016 8.25293 6.37476 6.85553 0.016111 0.046206 -0.095005 6.85271 8.75846 6.88149 -0.014147 0.024514 0.017435 10.99901 6.34825 6.88214 0.032121 0.028251 0.022983 8.22415 3.77592 9.59856 0.088365 0.435658 -0.253779 8.20833 5.51300 8.93642 0.178100 -0.131424 -0.515161 5.55550 4.75754 9.47491 -0.171544 0.127274 0.074066 4.75250 6.09995 9.42779 -0.105735 -0.166562 0.073391 7.65613 4.75916 9.29275 -0.233322 -0.110024 -0.168963 4.71190 5.15598 9.16674 0.046285 0.088559 0.307440 8.48021 3.39339 10.86139 0.414286 -0.688755 0.107565 6.38006 4.52842 11.58015 0.706365 0.166526 -0.054763 7.78800 4.69434 11.19740 -1.047524 0.121854 1.597942 ----------------------------------------------------------------------------------- total drift: -0.000168 -0.000213 -0.008367 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8148296071 eV energy without entropy= -453.8134999696 energy(sigma->0) = -453.81438639 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.197 7.836 19 0.365 0.273 7.197 7.835 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.835 25 0.366 0.273 7.197 7.837 26 0.366 0.273 7.198 7.837 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.195 7.834 33 0.366 0.276 7.194 7.836 34 0.366 0.275 7.200 7.841 35 0.366 0.275 7.193 7.834 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.836 38 0.365 0.272 7.199 7.836 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.197 7.837 41 0.366 0.273 7.199 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.840 46 0.366 0.273 7.198 7.837 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.198 7.837 49 0.368 0.216 7.222 7.807 50 0.375 0.214 7.206 7.795 51 0.363 0.212 7.212 7.787 52 0.375 0.214 7.205 7.793 53 0.367 0.218 7.215 7.800 54 0.375 0.214 7.205 7.794 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.376 0.215 7.214 7.805 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.221 7.829 63 0.375 0.215 7.204 7.794 64 0.376 0.217 7.202 7.795 65 0.979 0.748 0.345 2.073 66 1.135 0.646 0.338 2.118 67 1.160 0.638 0.349 2.147 68 1.168 0.623 0.347 2.139 69 0.152 0.633 0.000 0.785 70 0.148 0.638 0.000 0.786 71 0.153 0.629 0.000 0.782 72 0.154 0.623 0.000 0.778 73 0.524 0.681 0.102 1.308 -------------------------------------------------- tot 29.27 21.49 462.36 513.11 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 -0.000 0.000 0.000 0.000 67 0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 -0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6135.347 User time (sec): 4901.757 System time (sec): 1233.590 Elapsed time (sec): 6147.765 Maximum memory used (kb): 206684. Average memory used (kb): N/A Minor page faults: 631602 Major page faults: 8 Voluntary context switches: 3666